TiO2/Carbon allotrope nanohybrids for supercapacitor application with theoretical insights from density functional theory

Seetharaman, Amreetha; Kandasamy, Manikandan; Manivannan, S.; Jothivenkatachalam, Kandasamy; Subramani, K.; Pandikumar, Alagarsamy; Soma, Venugopal Rao; Dhanuskodi, S.; Chakraborty, Brahmananda

doi:10.1016/j.apsusc.2021.150259

Cited by 18 publications

(4 citation statements)

References 64 publications

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“…To further clarify the photodegradation pathway and mechanism of TC by TiO 2 , the degradation process of TC was predicted by the density functional theory (DFT) calculation. Based on density functional theory calculations, the Gaussian 16 program software and the Multiwfn program were used to perform abbreviated Fukui function calculations to reveal the reactivity between different atomic sites on the TC molecule and the dominant active oxide species in the TiO 2 system [ 27 , 69 , 70 ]. First, Gaussian was used to optimize the structure of TC molecules (as shown in Figure 11 a), and then the natural bond orbital (NBO) analysis was performed to calculate the single-point energy to obtain the NBO charge distribution of each atom of the optimized TC molecule under the disturbance of external electrons.…”

Section: Resultsmentioning

confidence: 99%

Facile Synthesis to Porous TiO2 Nanostructures at Low Temperature for Efficient Visible-Light Degradation of Tetracycline

Lian,

Qin,

Liu

et al. 2024

Nanomaterials

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In this study, nanoporous TiO2 with hierarchical micro/nanostructures was synthesized on a large scale by a facile one-step solvothermal method at a low temperature. A series of characterizations was performed and carried out on the as-prepared photocatalysts, which were applied to the degradation of the antibiotic tetracycline (TC). The results demonstrated that nanoporous TiO2 obtained at a solvothermal temperature of 100 °C had a spherical morphology with high crystallinity and a relatively large specific surface area, composed of a large number of nanospheres. The nanoporous TiO2 with hierarchical micro/nanostructures exhibited excellent photocatalytic degradation activity for TC under simulated sunlight. The degradation rate was close to 100% after 30 min of UV light irradiation, and reached 79% only after 60 min of visible light irradiation, which was much better than the photodegradation performance of commercial TiO2 (only 29%). Moreover, the possible intermediates formed during the photocatalytic degradation of TC were explored by the density functional theory calculations and HPLC-MS spectra. Furthermore, two possible degradation routes were proposed, which provided experimental and theoretical support for the photocatalytic degradation of TC. In this study, we provide a new approach for the hierarchical micro/nanostructure of nanoporous TiO2, which can be applied in industrial manufacturing fields.

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Section: Resultsmentioning

confidence: 99%

Facile Synthesis to Porous TiO2 Nanostructures at Low Temperature for Efficient Visible-Light Degradation of Tetracycline

Lian,

Qin,

Liu

et al. 2024

Nanomaterials

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“…XPS and Raman spectroscopy for ABFF carbon asserts the mixture of sp 2 and sp 3 matrix, and FTIR analysis provided the evidence for the presence of surface functionalities. These functional groups in the carbon skeleton can induce surface defects at different energy levels leading to numerous possibilities for electronic transition (located on π–π* gap; sp 2 sites). , The KOH activation induces isolated nanosized sp 2 clusters throughout the sp 3 carbon–oxygen matrix, resulting in graphitic sp 2 clusters. The excitation source generates pairs of electrons and holes; in the case of inadequate energy (required to cross the energy gap), it remains confined in the cluster.…”

Section: Resultsmentioning

confidence: 99%

Borassus flabelliferFruit Flesh Derived Hierarchical Porous Partly Graphitic Carbon as a Sustainable Electrode for Supercapacitors

2021

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The present work provides a straightforward two-step strategy of carbonization, followed by KOH activation, for transforming Borassus flabellifer fruit flesh, one of the cost-effective and sustainable lignocellulose biomass to porous activated carbon for utilization in energy storage systems. The acquired activated Borassus flabellifer fruit flesh (ABFF) carbon exhibits features like high surface area (∼1087.8 m2 g–1) with surface functionalities, hierarchical porous morphology (presence of micropores and mesopores), together with some partially graphitic domain, some of the prerequisites for demonstration of excellent electrochemical performance. Taking advantage of the structural features and chemical composition, the ABFF carbon, when assembled in a symmetrical two-electrode configuration, exhibits an impressive specific capacitance of 226 F g–1 and 159 F g–1 in 1 M H2SO4 and neat ionic liquid (IL) EMIMBF4 electrolyte. The as-fabricated symmetric device attained a maximum energy density of 8 Wh kg–1 in the aqueous medium, while an enhanced energy density of 50 Wh kg–1 was achieved in the nonaqueous medium.

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“…Similarly, TiO 2 as a semiconductor has been extensively investigated in photocatalysis, supercapacitor, biomedicine, seawater desalination and other fields owning to its chemical and thermal stability. 164 , 165 , 166 , 167 For EMW absorption, benefiting from the relatively smaller real part of its permittivity value ( ε ′ = 8) and dipolar relaxation polarization, TiO 2 can be used as an additive phase to improve the impedance matching of the absorber and to enhance the dielectric loss of a microwave absorber. For instance, Wu’s group reported 168 a broccoli-like composite (CFs@TiO 2 ) composed of short carbon fibers and TiO 2 , where TiO 2 was grown vertically on the surface of short carbon fibers forming an independent broccoli-like conductive network.…”

Section: Electromagnetic Wave-absorbing Fibrous Materialsmentioning

confidence: 99%

Research progress and future perspectives on electromagnetic wave absorption of fibrous materials

Du,

Liu,

Wang

et al. 2023

iScience

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TiO2/Carbon allotrope nanohybrids for supercapacitor application with theoretical insights from density functional theory

Cited by 18 publications

References 64 publications

Facile Synthesis to Porous TiO2 Nanostructures at Low Temperature for Efficient Visible-Light Degradation of Tetracycline

Facile Synthesis to Porous TiO2 Nanostructures at Low Temperature for Efficient Visible-Light Degradation of Tetracycline

Borassus flabelliferFruit Flesh Derived Hierarchical Porous Partly Graphitic Carbon as a Sustainable Electrode for Supercapacitors

Research progress and future perspectives on electromagnetic wave absorption of fibrous materials

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